5-(4,5-dimethylthiophen-3-yl)-4-methyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 27751
• Molecular Formular: C9H11N3S2
• Molecular Mass: 225.33374
• Monoisotopic Mass: 225.03943937
• SMILES: c1(c2c(c(sc2)C)C)n(c(nn1)S)C
• Canonical SMILES: Cc1scc(c1C)c1nnc(n1C)S
• InChI: InChI=1S/C9H11N3S2/c1-5-6(2)14-4-7(5)8-10-11-9(13)12(8)3/h4H,1-3H3,(H,11,13)
• InChIKey: YEQRMXBSHBPNAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4,5-dimethylthiophen-3-yl)-4-methyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(4,5-dimethylthiophen-3-yl)-4-methyl-1,2,4-triazole-3-thiol
• Synonyms: 5-(4,5-Dimethylthien-3-yl)-4-methyl-4H-1,2,4-triazole-3-thiol; 5-(4,5-dimethyl-3-thienyl)-4-methyl-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 588685-93-2
• MDL Number: MFCD03423432
• PubChem SID: 160991058
• PubChem CID: 4993106

CALCULATED PROPERTIES

• Acid pKa: 8.085209
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8588192
• LogD (pH = 7.4): 2.781793
• Log P: 2.8599517
• Molar Refractivity: 73.9137 cm^3
• Polarizability: 23.544832 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false